(S)-tert-Butyl 2-(methylamino)propanoate hydrochloride

Introduction

CAS No. :	103614-40-0	MDL No. :	MFCD08457605
Formula :	C8H18ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PFFJYAVJRFRTKL-RGMNGODLSA-N
M.W :	195.69	Pubchem ID :	11298515
Synonyms :		Chemical Name :	(S)-tert-Butyl 2-(methylamino)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.66
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.02 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	0.92 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	4.46 mg/ml ; 0.0228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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